5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-phenylpyrimidin-4-ol

• ChemBase编号: 856954
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H20N6O3/c1-13-21-16(23-28-13)12-24-7-9-25(10-8-24)19(27)15-11-20-17(22-18(15)26)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,20,22,26)
• InChIKey: FMYLODCSYVPNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-phenylpyrimidin-4-ol
• IUPAC传统名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-phenylpyrimidin-4-ol
• 别名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.781342
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6895678
• LogD (pH = 7.4): 2.7004654
• Log P: 2.7007852
• 摩尔折射率: 114.5298 cm^3
• 极化性: 38.768658 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4